[gmx-users] About gromacs/orca question.

[xzhao11]

-------- 原始邮件 --------
主题: About gromacs/orca question.
日期: 14.03.2015 02:36
发件人: xzhao11 <xzhao11 at uci.edu>
收件人: christoph.riplinger at gmail.com

Hi,gromacs users

As a beginner of gromacs/orca for qm/mm, I have some questions to ask 
you.
In fact，the resources about gromacs/orca are rare;
my questions are:
If I run a QM/MM Surface Scans, how to define key words? Such as ,bOPT 
and  bTS , or need other key words in the mdp file?

In a Microiterative optimization ( or ORCA QM/MM Optimization), how to 
produce MM regions point charges files and Lennard Jones coefficients 
file; in fact, I read the ORCA manual ,I only know the format of point 
charges files, but I want to know further details. Are the two files 
produced from previous step Conventional QM/MM Minimization?

If possible, Can you provide some key examples of qm/mm input files, 
especially ORCAINFO file and its mdp file.

Thank you for your help！

Best wishes！

xi